(2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

C28H33N3O7 — CID 70102084

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESC=CCC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H33N3O7/c1-4-5-25(32)30-20-9-6-18(7-10-20)13-26(33)31-22(12-17(2)3)27(34)29-15-21(28(35)36)19-8-11-23-24(14-19)38-16-37-23/h4,6-11,14,17,21-22H,1,5,12-13,15-16H2,2-3H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)/t21-,22+/m1/s1
InChIKeyZASZEHRQXGJRCT-YADHBBJMSA-N
MW523.59 g/mol
LogP2.99
Rot. Bonds13

About (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 70102084) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID70102084
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESC=CCC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H33N3O7/c1-4-5-25(32)30-20-9-6-18(7-10-20)13-26(33)31-22(12-17(2)3)27(34)29-15-21(28(35)36)19-8-11-23-24(14-19)38-16-37-23/h4,6-11,14,17,21-22H,1,5,12-13,15-16H2,2-3H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)/t21-,22+/m1/s1
InChIKeyZASZEHRQXGJRCT-YADHBBJMSA-N
XLogP2.99
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70099930
(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70100423
4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581106
tert-butyl N-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]phenyl]carbamate
CID 35075309
2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 23827284
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7323824
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8611881
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 70102084) is (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is C=CCC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](C(=O)O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is ZASZEHRQXGJRCT-YADHBBJMSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-4-5-25(32)30-20-9-6-18(7-10-20)13-26(33)31-22(12-17(2)3)27(34)29-15-21(28(35)36)19-8-11-23-24(14-19)38-16-37-23/h4,6-11,14,17,21-22H,1,5,12-13,15-16H2,2-3H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)/t21-,22+/m1/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
(2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 523.59 g/mol, XLogP of 2.99, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 70102084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).